[(1R,5R,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]methyl acetate

C12H18O2 — CID 12600904

IUPAC[(1R,5R,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]methyl acetate
SMILESCC(=O)OC[C@]1(C)[C@@H]2CC=C(C)[C@H]1C2
InChIInChI=1S/C12H18O2/c1-8-4-5-10-6-11(8)12(10,3)7-14-9(2)13/h4,10-11H,5-7H2,1-3H3/t10-,11-,12-/m1/s1
InChIKeySIZYSOSOYDBWBA-IJLUTSLNSA-N
MW194.27 g/mol
LogP2.54
Rot. Bonds2

About [(1R,5R,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]methyl acetate

[(1R,5R,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]methyl acetate (PubChem CID 12600904) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is [(1R,5R,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]methyl acetate.

Molecular Properties

Compound Name[(1R,5R,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]methyl acetate
PubChem CID12600904
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name[(1R,5R,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]methyl acetate
SMILESCC(=O)OC[C@]1(C)[C@@H]2CC=C(C)[C@H]1C2
InChIInChI=1S/C12H18O2/c1-8-4-5-10-6-11(8)12(10,3)7-14-9(2)13/h4,10-11H,5-7H2,1-3H3/t10-,11-,12-/m1/s1
InChIKeySIZYSOSOYDBWBA-IJLUTSLNSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,5R,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]methyl acetate?
The IUPAC name of [(1R,5R,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]methyl acetate (CID 12600904) is [(1R,5R,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]methyl acetate.
What is the SMILES notation for [(1R,5R,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]methyl acetate?
The canonical SMILES for [(1R,5R,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]methyl acetate is CC(=O)OC[C@]1(C)[C@@H]2CC=C(C)[C@H]1C2.
What is the InChIKey of [(1R,5R,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]methyl acetate?
The InChIKey is SIZYSOSOYDBWBA-IJLUTSLNSA-N. The full InChI is InChI=1S/C12H18O2/c1-8-4-5-10-6-11(8)12(10,3)7-14-9(2)13/h4,10-11H,5-7H2,1-3H3/t10-,11-,12-/m1/s1.
What are the key properties of [(1R,5R,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]methyl acetate?
[(1R,5R,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]methyl acetate has a molecular weight of 194.27 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]methyl acetate is sourced from PubChem (CID 12600904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).